69244402 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 4 5 5 6 6 7 7 7 8 8 9 9 9 10 11 11 12 14 14 16 16 17 18 18 19 19 20 21 21 22 23 23 23 24 24 24 13 23 17 24 15 7 15 27 10 12 12 13 8 25 26 11 14 10 13 16 18 17 28 15 19 29 21 30 20 22 31 20 32 33 22 34 35 36 37 38 39 40 41 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 2 1 1 1 2 2 1 1 1 2 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 -3.3033 5.4772 0.516 0.8541 -1.9821 -1.6407 2.1987 3.2291 -3.7414 -3.2264 3.8831 -1.257 -2.8911 3.5321 0.0858 -5.0439 4.8402 -4.0482 4.4889 5.1432 -5.8432 -5.3446 -2.3701 6.4435 2.3454 2.2931 0.4519 3.6515 3.0288 -5.4475 -3.6816 4.7238 5.8749 -6.8497 -5.962 -2.8442 -2.1112 -1.4723 7.2826 5.9846 6.8502 2.4228 -1.9142 -1.3336 0.9364 -1.25 1.1122 0.9846 0.7423 0.0826 -1.1481 -0.4878 -0.1145 1.179 1.7469 -0.234 0.1774 -0.7134 -2.2683 1.5213 0.2912 -0.9583 -2.1823 3.4856 -2.0778 1.9755 0.2529 1.8031 -1.2765 2.7091 1.1273 -3.2382 2.3041 0.1834 -0.8892 -3.0736 4.4025 3.6361 3.311 -1.3839 -2.0085 -3.0901 0.6287 0.408 -1.5889 -1.2576 -0.5998 -0.2688 -1.7854 -0.7207 0.3385 -0.1007 -0.6503 -0.6568 0.2258 0.1986 -1.191 0.8587 0.3392 -0.0035 1.1883 1.2584 0.9442 0.5126 0.4774 1.4451 -2.23 -2.596 -0.9114 -1.3619 0.1538 1.2001 -0.3345 1.9037 2.0517 1.3454 0.5758 0.8402 -0.5762 1.0801 1.3263 2.4372 1.3511 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 042095F200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 75.2649 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.553 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10319926 262 18271812263736535038 11059845 2 17977665304153241800 11991303 11 15360484603249170422 12107183 9 18120092771754997304 12236239 1 18040157340075582685 12403259 415 17632589231514583084 12596602 18 18260263066634302528 12633257 1 17131829923592443984 12839892 36 18343305868349857239 12892183 10 18413100676395500292 12925494 130 18054508002469281177 13103583 49 18262796238677448160 13533116 47 18114465664306278800 13583140 156 17917702470715825924 13668630 136 16008753523797124475 13914758 101 17749100098639624119 14178342 30 18337681801832741829 14211702 104 17823427174276249827 14341114 176 18410012148006068208 14366163 111 10880000155222182598 14420673 8 18123190104838045758 14528608 73 10807943656026524422 15188451 53 18261385667715792763 17349148 13 17749681765353587407 17780758 139 18337102376527145408 17959699 21 10519991469565551894 1813 80 17022902350564075284 18222031 100 16805321106813456806 19784866 34 13326855526318772628 20645477 70 15502659346986946612 21033648 29 16773803554057721440 21065198 48 18335143107041706860 21065199 12 18344143692168001212 21792934 111 18340498781679450385 21859007 373 17681273266120937005 2215653 11 13045938049416908723 23522609 53 17752515095835454636 23559900 14 18128563525098722839 23845131 108 17551258181053448729 25122255 55 16878235263396291795 2838139 119 11167354255647257946 312425 54 18409167718506870818 3472631 163 10735878378545194978 3680242 22 18339938098804525785 3737641 26 17534053074546236338 3886686 26 17762339115310662058 392239 28 18202009849799156737 393628 194 12894197757093900090 5104073 3 18343026605069859321 543368 44 11600002150584854651 559249 180 18040996207492100423 57724786 102 15554154983185925576 633830 44 12823301204084023260 6913067 236 17846781823630886495 960060 61 12901541364841967930 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 461.36 15.49 2.76 1.36 7.14 1.09 -0.22 -7.96 7.76 -1.19 0.74 1.22 0 -0.89 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1002.759 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 250.1 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 61 38 54 45 7 72 58 13 36 19 22 35 32 77 42 17 20 10 27 65 81 33 46 63 11 67 6 76 5 14 52 60 21 73 3 8 53 25 66 43 12 16 28 80 68 48 30 31 39 15 51 49 74 9 79 56 23 47 41 24 59 50 26 40 34 64 78 2 75 70 4 69 18 37 62 29 55 44 57 71 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 32 1 -0.36 10 0.31 11 -0.15 12 0.71 13 0.39 14 -0.15 15 0.54 16 -0.15 17 0.08 18 -0.15 19 -0.15 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 0.28 24 0.28 27 0.37 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 4 -0.73 5 -0.62 6 -0.62 7 0.44 8 -0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 2 acceptor 1 3 acceptor 1 4 donor 3 5 6 12 cation 6 5 6 9 10 12 13 rings 6 8 11 14 17 19 20 rings 6 9 10 16 18 21 22 rings 24 0 0 0 0 0 0 0 1 2